6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one

C16H18N2O2S — CID 65237500

IUPAC6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)c1cc(C)c(C)s1
InChIInChI=1S/C16H18N2O2S/c1-9-6-14(21-10(9)2)16(17-3)11-4-5-13-12(7-11)18-15(19)8-20-13/h4-7,16-17H,8H2,1-3H3,(H,18,19)
InChIKeyJZSKYZXEBWHTGQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.00
Rot. Bonds3

About 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 65237500) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID65237500
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)c1cc(C)c(C)s1
InChIInChI=1S/C16H18N2O2S/c1-9-6-14(21-10(9)2)16(17-3)11-4-5-13-12(7-11)18-15(19)8-20-13/h4-7,16-17H,8H2,1-3H3,(H,18,19)
InChIKeyJZSKYZXEBWHTGQ-UHFFFAOYSA-N
XLogP3.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

5-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-1,3-dihydroindol-2-one
CID 65237224
6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116961235
6-[ethylamino-(3-methylfuran-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43492884
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43486562
6-[ethylamino(phenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43492891
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[amino-(3-methylthiophen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43464762
6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 79802167

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 65237500) is 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one is CNC(c1ccc2c(c1)NC(=O)CO2)c1cc(C)c(C)s1.
What is the InChIKey of 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JZSKYZXEBWHTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-9-6-14(21-10(9)2)16(17-3)11-4-5-13-12(7-11)18-15(19)8-20-13/h4-7,16-17H,8H2,1-3H3,(H,18,19).
What are the key properties of 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 302.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 65237500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).